(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid

C27H30ClFN2O5 — CID 134185583

About (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid

(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid (PubChem CID 134185583) has the molecular formula C27H30ClFN2O5 and a molecular weight of 517.00 g/mol. Its IUPAC name is (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
• PubChem CID: 134185583
• Molecular Formula: C27H30ClFN2O5
• Molecular Weight: 517.00 g/mol
• Exact Mass: 516.18
• IUPAC Name: (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
• SMILES: CC(C)Cc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(C)(CO)C(=O)O)on1
• InChI: InChI=1S/C27H30ClFN2O5/c1-16(2)10-20-13-24(36-31-20)25(33)30-21(14-27(3,15-32)26(34)35)11-17-4-6-18(7-5-17)22-12-19(28)8-9-23(22)29/h4-9,12-13,16,21,32H,10-11,14-15H2,1-3H3,(H,30,33)(H,34,35)/t21-,27?/m1/s1
• InChIKey: YIBULUCMHBIVRP-XJQHNOHDSA-N
• XLogP: 5.15
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid?

The IUPAC name of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid (CID 134185583) is (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid?

The canonical SMILES for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid is CC(C)Cc1cc(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)CC(C)(CO)C(=O)O)on1.

What is the InChIKey of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid?

The InChIKey is YIBULUCMHBIVRP-XJQHNOHDSA-N. The full InChI is InChI=1S/C27H30ClFN2O5/c1-16(2)10-20-13-24(36-31-20)25(33)30-21(14-27(3,15-32)26(34)35)11-17-4-6-18(7-5-17)22-12-19(28)8-9-23(22)29/h4-9,12-13,16,21,32H,10-11,14-15H2,1-3H3,(H,30,33)(H,34,35)/t21-,27?/m1/s1.

What are the key properties of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid?

(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 517.00 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 134185583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).